1-(morpholin-4-yl)-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 613890
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H22N6O2/c24-17(22-7-9-25-10-8-22)13-23-16(18-19-20-23)12-21-6-5-14-3-1-2-4-15(14)11-21/h1-4H,5-13H2
• InChIKey: GMPAIZSLYARQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(morpholin-4-yl)ethanone
• 别名: 2-({1-[2-(4-morpholinyl)-2-oxoethyl]-1H-tetrazol-5-yl}methyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.33082458
• LogD (pH = 7.4): 0.024458097
• Log P: 0.031528924
• 摩尔折射率: 106.1012 cm^3
• 极化性: 35.323406 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.96
• LOG S: -0.02
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4